element(s): ['B', 'C'] AFLOW prototype label: AB5_tI24_141_a_b2e Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0704', '5.1291363', '0.77268481', '0.17242321'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.89768481] [0. 0. 0.29742321]] spacegroup = 141 cell = [[3.0704, 0, 0], [0, 3.0704, 0], [0, 0, 15.7485]] ========================================= Step Time Energy fmax BFGS: 0 09:28:03 -383.814050 24.7198 BFGS: 1 09:28:03 -387.303299 24.7495 BFGS: 2 09:28:03 -390.650425 24.7713 BFGS: 3 09:28:03 -393.902441 24.7970 BFGS: 4 09:28:03 -397.092677 24.8203 BFGS: 5 09:28:03 -400.240346 24.8423 BFGS: 6 09:28:03 -403.359336 24.8610 BFGS: 7 09:28:03 -406.458796 24.8786 BFGS: 8 09:28:03 -409.543923 24.8880 BFGS: 9 09:28:03 -412.618670 24.9155 BFGS: 10 09:28:03 -415.689311 24.9110 BFGS: 11 09:28:03 -418.752379 24.8976 BFGS: 12 09:28:03 -421.807622 24.8756 BFGS: 13 09:28:03 -424.854537 24.8443 BFGS: 14 09:28:03 -427.892926 24.8168 BFGS: 15 09:28:03 -430.924225 24.7925 BFGS: 16 09:28:03 -433.942762 24.7346 BFGS: 17 09:28:03 -436.951492 24.6666 BFGS: 18 09:28:03 -439.955001 24.6150 BFGS: 19 09:28:03 -442.943387 24.5278 BFGS: 20 09:28:03 -445.920251 24.4315 BFGS: 21 09:28:04 -448.884736 24.3243 BFGS: 22 09:28:04 -451.837080 24.2238 BFGS: 23 09:28:04 -454.776433 24.0951 BFGS: 24 09:28:04 -457.702578 23.9626 BFGS: 25 09:28:04 -460.612772 23.8104 BFGS: 26 09:28:04 -463.509475 23.6634 BFGS: 27 09:28:04 -466.387494 23.4836 BFGS: 28 09:28:04 -469.252134 23.3232 BFGS: 29 09:28:04 -472.096015 23.1204 BFGS: 30 09:28:04 -474.924820 22.9413 BFGS: 31 09:28:04 -477.734273 22.7251 BFGS: 32 09:28:04 -480.525885 22.5153 BFGS: 33 09:28:04 -483.296481 22.2843 BFGS: 34 09:28:04 -486.047218 22.0528 BFGS: 35 09:28:04 -488.776161 21.8050 BFGS: 36 09:28:04 -491.483663 21.5540 BFGS: 37 09:28:04 -494.168297 21.2891 BFGS: 38 09:28:04 -496.830098 21.0202 BFGS: 39 09:28:04 -499.468040 20.7392 BFGS: 40 09:28:04 -502.088372 20.4508 BFGS: 41 09:28:04 -504.683434 20.1537 BFGS: 42 09:28:05 -507.252646 19.8491 BFGS: 43 09:28:05 -509.795325 19.5360 BFGS: 44 09:28:05 -512.310911 19.2161 BFGS: 45 09:28:05 -514.798710 18.8876 BFGS: 46 09:28:05 -517.258200 18.5531 BFGS: 47 09:28:05 -519.688646 18.2094 BFGS: 48 09:28:05 -522.089588 17.8614 BFGS: 49 09:28:05 -524.463810 17.5618 BFGS: 50 09:28:05 -526.805678 17.2027 BFGS: 51 09:28:05 -529.119068 17.5043 BFGS: 52 09:28:05 -531.400418 17.9620 BFGS: 53 09:28:05 -533.649856 18.3923 BFGS: 54 09:28:05 -535.865771 18.8036 BFGS: 55 09:28:05 -538.047297 19.2119 BFGS: 56 09:28:05 -540.194178 19.5236 BFGS: 57 09:28:06 -542.306022 19.9175 BFGS: 58 09:28:06 -544.382280 20.1464 BFGS: 59 09:28:06 -546.418361 20.4475 BFGS: 60 09:28:06 -548.415364 20.6400 BFGS: 61 09:28:06 -550.371498 20.8313 BFGS: 62 09:28:06 -552.285418 20.9515 BFGS: 63 09:28:06 -554.155929 21.0395 BFGS: 64 09:28:06 -555.981024 21.0645 BFGS: 65 09:28:06 -557.758662 21.0430 BFGS: 66 09:28:06 -559.487823 20.9566 BFGS: 67 09:28:06 -561.166714 20.8141 BFGS: 68 09:28:06 -562.790615 20.6019 BFGS: 69 09:28:06 -564.356759 20.3242 BFGS: 70 09:28:06 -565.861821 19.9693 BFGS: 71 09:28:06 -567.302466 19.5406 BFGS: 72 09:28:07 -568.674759 19.0253 BFGS: 73 09:28:07 -569.975260 18.4297 BFGS: 74 09:28:07 -571.202619 17.7453 BFGS: 75 09:28:07 -572.346959 16.9631 BFGS: 76 09:28:07 -573.404740 16.0694 BFGS: 77 09:28:07 -574.370696 15.0728 BFGS: 78 09:28:07 -575.239826 13.9405 BFGS: 79 09:28:07 -576.004558 12.7045 BFGS: 80 09:28:07 -576.657335 11.2730 BFGS: 81 09:28:07 -577.193025 9.7689 BFGS: 82 09:28:07 -577.600779 7.8825 BFGS: 83 09:28:07 -577.878294 6.1786 BFGS: 84 09:28:07 -578.003127 3.1247 BFGS: 85 09:28:07 -578.063943 2.8037 BFGS: 86 09:28:08 -578.135144 2.5064 BFGS: 87 09:28:08 -578.298501 1.4457 BFGS: 88 09:28:08 -578.380482 0.4609 BFGS: 89 09:28:08 -578.392043 0.0844 BFGS: 90 09:28:08 -578.392096 0.0932 BFGS: 91 09:28:08 -578.392360 0.1168 BFGS: 92 09:28:08 -578.392751 0.1233 BFGS: 93 09:28:08 -578.393301 0.0936 BFGS: 94 09:28:08 -578.393617 0.0416 BFGS: 95 09:28:08 -578.393690 0.0090 BFGS: 96 09:28:08 -578.393695 0.0007 BFGS: 97 09:28:08 -578.393695 0.0001 BFGS: 98 09:28:08 -578.393695 0.0000 BFGS: 99 09:28:08 -578.393695 0.0000 BFGS: 100 09:28:08 -578.393695 0.0000 Minimization converged after 100 steps. Maximum force component: 6.193634839607463e-09 eV/Angstrom Maximum stress component: 2.4578937191736725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.19222203e-32 2.77322039e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.25198256e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [2.06271671e-32 1.33722972e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.55873769e-32 2.50000000e-01] [5.23662405e-33 0.00000000e+00 8.96555221e-01] [5.00000000e-01 5.00000000e-01 3.96555221e-01] [0.00000000e+00 5.00000000e-01 1.46555221e-01] [5.00000000e-01 4.49795452e-32 6.46555221e-01] [5.00000000e-01 7.78024566e-32 8.53444779e-01] [0.00000000e+00 5.00000000e-01 3.53444779e-01] [5.00000000e-01 5.00000000e-01 6.03444779e-01] [2.10681582e-32 2.24897726e-32 1.03444779e-01] [3.64790171e-32 0.00000000e+00 3.06660517e-01] [5.00000000e-01 5.00000000e-01 8.06660517e-01] [1.31197996e-32 5.00000000e-01 5.56660517e-01] [5.00000000e-01 4.23962605e-32 5.66605169e-02] [5.00000000e-01 1.58036240e-32 4.43339483e-01] [2.81365736e-33 5.00000000e-01 9.43339483e-01] [5.00000000e-01 5.00000000e-01 1.93339483e-01] [0.00000000e+00 3.40385748e-32 6.93339483e-01]] cellpar = Cell([[2.5348200409413666, -5.321331264376698e-36, -1.7032023733868002e-39], [2.8561799326119957e-37, 2.5348200409413786, -7.50484734656952e-18], [5.639132650548125e-39, -3.321556281945053e-17, 15.08054786103547]]) forces = [[ 1.14978175e-29 -2.41372936e-65 -7.72564115e-69] [ 1.82465364e-29 -5.99886130e-30 1.77608420e-47] [-1.24976277e-30 -9.99810216e-30 -2.97411366e-30] [-3.99924086e-30 1.99962043e-30 -5.92028067e-48] [-2.49952554e-30 2.99943065e-30 -2.23058524e-30] [-7.49857662e-31 3.99924086e-30 -4.46117049e-30] [-4.74909853e-30 1.19977226e-29 -3.55216840e-47] [-2.87445437e-30 -1.19977226e-29 3.55216840e-47] [ 2.31601191e-48 -1.36497487e-26 6.19363484e-09] [-2.49952554e-30 -1.36257533e-26 6.19363484e-09] [ 2.19958248e-29 -1.36257533e-26 6.19363484e-09] [-1.69967737e-29 -1.36457495e-26 6.19363484e-09] [ 6.99867151e-30 1.36337517e-26 -6.19363484e-09] [-7.99848173e-30 1.36337517e-26 -6.19363484e-09] [-2.39954452e-29 1.36337517e-26 -6.19363484e-09] [-1.57470109e-29 1.36657457e-26 -6.19363484e-09] [ 3.99924086e-30 3.74851768e-27 -1.72187714e-09] [ 5.87388502e-30 3.80850629e-27 -1.72187714e-09] [-3.39935473e-29 3.79650857e-27 -1.72187714e-09] [-9.99810216e-30 3.79050971e-27 -1.72187714e-09] [-2.74947809e-30 -3.74851768e-27 1.72187714e-09] [-4.99905108e-31 -3.84849870e-27 1.72187714e-09] [ 2.19958248e-29 -3.79650857e-27 1.72187714e-09] [-7.99848173e-30 -3.79850819e-27 1.72187714e-09]] stress = [-7.18673194e-11 -7.18673194e-11 2.45789372e-10 9.17393331e-27 -5.15912667e-33 -1.99554337e-49] energy per atom = -24.09973729661787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0